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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Reaching the Energy Density Limit of Layered O3‐NaNi 0.5 Mn 0.5 O 2 Electrodes via Dual Cu and Ti Substitution

Abstract Although being less competitive energy density‐wise, Na‐ion batteries are serious alternatives to Li‐ion ones for applications where cost and sustainability dominate. O3‐type sodium layered oxides could partially overcome the energy limitation, but their practical use is plagued by a reaction process that enlists numerous phase changes and volume variations while additionally being moisture sensitive. Here, it is shown that the double substitution of Ti for Mn and Cu for Ni in O3‐NaNi 0.5− y Cu y Mn 0.5− z Ti z O 2 can alleviate most of these issues. Among this series, electrodes with specific compositions are identified that can reversibly release and uptake ≈0.9 sodium per formula unit via a smooth voltage‐composition profile enlisting minor lattice volume changes upon cycling as opposed to Δ V / V ≈23% in the parent NaNi 0.5 Mn 0.5 O 2 while showing a greater resistance against moisture. The positive attributes of substitution are rationalized by structure considerations supported by density functional theory (DFT) calculations. Electrodes with sustained capacities of ≈180 mAh g −1 are successfully implemented into 18 650 Na‐ion cells having greater performances, energy density‐wise (≈250 Wh L −1 ), than today's Na 3 V 2 (PO 4 ) 2 F 3 /HC Na‐ion technology which excels in rate capabilities. These results constitute a step forward in increasing the practicality of Na‐ion technology with additional opportunities for applications in which energy density prevails over rate capability.

Wang, Qing↗
DOE OSTI2018

A Long Cycle Life, Self-Healing Zinc-Iodine Flow Battery with High Power Density

A Zinc-iodine flow battery (ZIFB) with super long cycle life, high energy, power density and self-healing behavior was presented. The long cycle life was achieved by employing a low-cost porous polyolefin membrane with optimized pore structure and stable electrolytes. The pores in the polyolefin membrane can be filled with a solution containing oxidized I 3 - that can react with zinc dendrite. Therefore, by consuming zinc dendrite, the battery can self-recover from micro-short circuiting resulting from overcharging the battery. By using KI and ZnBr 2 as electrolytes and a high ion conductivity porous membrane, a very high power density can be achieved. As a result, the ZIFB exhibits an energy efficiency (EE) of 82% at 80 mA/cm 2 and 71% at 140 mA/cm 2 , which is 8 times higher than the currently reported for ZIFBs. In addition, a long cycling life of more than 1000 cycles over 3 months with an energy density of more than 80 Wh/L was obtained at 80 mA/cm 2 . Furthermore, a kW-class cell stack with an output of 700 W was assembled and continuously run for more than 300 cycles. We believe this ZIFB with its high power density, long cycle life, and high reliability can lead the way to development of new-generation, high-performance flow batteries.

Xie, Congxin↗
DOE OSTI2021

Surface Density Dependent Catalytic Activity of Single Palladium Atoms Supported on Ceria

The analogy between single-atom catalysts (SACs) and molecular catalysts predicts that the specific catalytic activity of these systems is constant. Here we provide evidence that this prediction is not necessarily true. As a case in point, we show that the specific activity over ceria-supported single Pd atoms linearly increases with metal atom density, originating from the cumulative enhancement of CeO 2 reducibility. The long-range electrostatic footprints (≈1.5 nm) around each Pd site overlap with each other as surface Pd density increases, resulting in an observed deviation from constant specific activity. These cooperative effects exhaust previously active O atoms above a certain Pd density, leading to their permanent removal and a consequent drop in reaction rate. The findings of our combined experimental and computational study show that the specific catalytic activity of reducible oxide-supported single-atom catalysts can be tuned by varying the surface density of single metal atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Electron‐Density Distribution of UCl 4 and Its Topology from X‐ray Diffraction

Abstract The chemistry of electrons in actinide complexes and materials is still poorly understood and represents a serious challenge and opportunity for experiment and theory. The study of the electron density distribution of the ground state of such systems through X‐ray diffraction represents a unique opportunity to quantitatively investigate different chemical bonding interactions at once, but was considered “almost impossible” on heavy‐atom systems, until very recently. Here, we present a combined experimental and theoretical investigation of the electron density distribution in UCl_ 4 crystals and comparison with the previously reported spin density distribution from polarized neutron diffraction. All approaches provide a consistent picture in terms of electron and spin density distribution, and chemical bond characterization. More importantly, the synergy between experiments and quantum‐mechanical calculations allows to highlight the remarkable sensitivity of X‐ray diffraction to electrons in materials.

Chemistry↗
DOE OSTI2023

A Hydrogen Iron Flow Battery with High Current Density and Long Cyclability Enabled Through Circular Water Management

The hydrogen‐iron (HyFe) flow cell has great potential for long‐duration energy storage by capitalizing on the advantages of both electrolyzers and flow batteries. However, its operation at high current density (high power) and over continuous cycling testing has yet to be demonstrated. In this paper, we discuss our design and demonstration of a water management strategy that supports high current and long cycling performance of a HyFe flow cell. Water molecules associated with the movement of protons from the iron electrode to the hydrogen electrode are sufficient to hydrate the membrane and electrode at a low current density of 100 mA cm −2 during the charge process. At higher charge current density, more aggressive measures must be taken to counter back‐diffusion driven by the acid concentration gradient between the iron and hydrogen electrodes. Our water management approach is based on water vapor feeding in the hydrogen electrode, and water evaporation in the iron electrode, thus enabling the high current density operation of 300 mA cm −2 .

25 ENERGY STORAGE↗
DOE OSTI2023

A Hydrogen Iron Flow Battery with High Current Density and Long Cyclability Enabled Through Circular Water Management

The hydrogen‐iron (HyFe) flow cell has great potential for long‐duration energy storage by capitalizing on the advantages of both electrolyzers and flow batteries. However, its operation at high current density (high power) and over continuous cycling testing has yet to be demonstrated. In this article, we discuss our design and demonstration of a water‐management strategy that supports high current and long‐cycling performance of a HyFe flow cell. Water molecules associated with the movement of protons from the iron electrode to the hydrogen electrode are sufficient to hydrate the membrane and electrode at a low current density of 100 mA cm −2 during the charge process. At higher charge current density, more aggressive measures must be taken to counter back‐diffusion driven by the acid concentration gradient between the iron and hydrogen electrodes. Our water‐management approach is based on water vapor feeding in the hydrogen electrode and water evaporation in the iron electrode, thus enabling high current density operation of 300 mA cm −2 .

Yan, Litao↗
DOE OSTI2017

Approaching an experimental electron density model of the biologically active trans -epoxysuccinyl amide group-Substituent effects vs. crystal packing

The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans-epoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us to predict the conditions under which an experimental electron density investigation on trans-epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Warming Up Density Functional Theory [Book Chapter]

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. In 2016, at least 30,000 papers used DFT to make useful predictions or give insight into an enormous diversity of scientific problems, ranging from battery development to solar cell efficiency and far beyond. The success of this field has been driven by usefully accurate approximations based on known exact conditions and careful testing and validation. In the last decade, applications of DFT in a new area, warm dense matter, have exploded. DFT is revolutionizing simulations of warm dense matter including applications in controlled fusion, planetary interiors, and other areas of high energy density physics. Over the past decade or so, molecular dynamics calculations driven by modern density functional theory have played a crucial role in bringing chemical realism to these applications, often (but not always) in excellent agreement with experiment. This chapter summarizes recent work from our group on density functional theory at nonzero temperatures, which we call thermal DFT. We explain the relevance of this work in the context of warm dense matter, and the importance of quantum chemistry to this regime. We illustrate many basic concepts on a simple model system, the asymmetric Hubbard dimer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multiplicative noise and the diffusion of conserved densities

Stochastic fluid dynamics governs the long time tails of hydrodynamic correlation functions, and the critical slowing down of relaxation phenomena in the vicinity of a critical point in the phase diagram. In this work we study the role of multiplicative noise in stochastic fluid dynamics. Multiplicative noise arises from the dependence of transport coefficients, such as the diffusion constants for charge and momentum, on fluctuating hydrodynamic variables. We study long time tails and relaxation in the diffusion of a conserved density (model B), and a conserved density coupled to the transverse momentum density (model H). Careful attention is paid to fluctuation-dissipation relations. We observe that multiplicative noise contributes at the same order as non-linear interactions in model B, but is a higher order correction to the relaxation of a scalar density and the tail of the stress tensor correlation function in model H.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Measurement of ψ (2S) production as a function of charged-particle pseudorapidity density in pp collisions at $ \sqrt{s}$ = 13 TeV and p–Pb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 8.16 TeV with ALICE at the LHC

Production of inclusive charmonia in pp collisions at center-of-mass energy of $ \sqrt{s}$= 13 TeV and p–Pb collisions at center-of-mass energy per nucleon pair of $ \sqrt{s_{\textrm{NN}}}$ = 8.16 TeV is studied as a function of charged-particle pseudorapidity density with ALICE. Ground and excited charmonium states (J/ψ, ψ(2S)) are measured from their dimuon decays in the interval of rapidity in the center-of-mass frame 2.5 < y cms < 4.0 for pp collisions, and 2.03 < y cms < 3.53 and –4.46 < y cms < –2.96 for p–Pb collisions. The charged-particle pseudorapidity density is measured around midrapidity (|η| < 1.0). In pp collisions, the measured charged-particle multiplicity extends to about six times the average value, while in p-Pb collisions at forward (backward) rapidity a multiplicity corresponding to about three (four) times the average is reached. The ψ(2S) yield increases with the charged-particle pseudorapidity density. The ratio of ψ(2S) over J/ψ yield does not show a significant multiplicity dependence in either colliding system, suggesting a similar behavior of J/ψ and ψ(2S) yields with respect to charged-particle pseudorapidity density. Results for the ψ(2S) yield and its ratio with respect to J/ψ agree with available model calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Simulating seawater intrusion in a complex coastal karst aquifer using an improved variable-density flow and solute transport–conduit flow process model

VDFST-CFP (variable-density flow and solute transport–conduit flow process) is a density-dependent discrete-continuum numerical model for simulating seawater intrusion in a dual-permeability coastal karst aquifer. A previous study (Xu and Hu 2017) simulates variable-density flow only in a single conduit, and studies the parameter sensitivities only in the horizontal case (2D domain as horizontal section) by the VDFST-CFP model. This paper focuses on the density-dependent vertical case (2D domain as vertical section) with two major improvements: 1) when implementing double-conduit networks in the domain, simulated intruded plumes in the porous medium are extended in the double-conduit scenario, compared to the single-conduit system; 2) by quantifying micro-textures on the conduit wall by the Goudar-Sonnad equation and considering macro-structures as local head loss. Sensitivity analysis shows that medium hydraulic conductivity, conduit diameter and effective porosity are important parameters for simulating seawater intrusion in the discrete-continuum system. On the other hand, rougher micro-structures and additional macro-structure components on the conduit wall would reduce the distance of seawater intrusion to the conduit system, but, rarely affect salinity distribution in the matrix. Compared to the equivalent mean roughness height, the new method (with more detailed description of structure) simulates seawater intrusion slightly landward in the conduit system. Here, the macro-structure measured by local head loss is more reasonable but needs further study on conduit flow. Xu and Hu (2017) Development of a discrete-continuum VDFST-CFP numerical model for simulating seawater intrusion to a coastal karst aquifer with a conduit system.

58 GEOSCIENCES↗
DOE OSTI2024

Rapid recovery of invasive wild pig (Sus scrofa) populations following density reduction

Abstract Trapping is an effective strategy for control of invasive wild pig (Sus scrofa), but eradication of populations via trapping alone typically is impractical throughout much of the species’ introduced range. Consequently, recovery of wild pig populations to pre-trapping levels following control is a major impediment to success of long-term control. In this study, we conducted camera-trap surveys to monitor recovery of two wild pig populations immediately following density reductions achieved via trapping on two sites on the Savannah River Site, SC. We used spatial capture-recapture models to estimate wild pig density during seven 3 week periods spanning 12 months to: (1) determine the time required for populations to recover to pre-trapping levels; and (2) evaluate trends in population growth, density, and distribution during recovery. Recovery of both wild pig populations started immediately after trapping ceased, with populations reaching pre-trapping levels in 3 and 5 months. Threeweek population growth rates for each wild pig population during recovery averaged 1.28 (range = 1.11–1.39 on site 1) and 1.24 (range = 0.64–1.92 on site 2), which corresponded to a 345% and 132% increase in abundance (an increase of 141 and 126 individual wild pigs on site 1 and 2, respectively) of each population by the last survey period. Rapid recovery and growth beyond pre-trapping levels of wild pig populations likely were driven by residual wild pigs not removed by trapping and compensatory reproduction and immigration. Our study is one of the first to provide information on how quickly wild pig populations can recover following overall density reductions of 54–68% and indicates practitioners should be prepared to reinitiate trapping efforts in as little as 3 months to prevent recovery of wild pig populations following control.

Biodiversity & Conservation↗
DOE OSTI2018

Effect of Y{sub 2}BaCuO{sub 5} Nanoparticle Doping on Critical Current Density of YBa{sub 2}Cu{sub 3}O{sub 7-δ} Bulk Superconductor

This study presents the effect of Y{sub 2}BaCuO{sub 5} (Y211) nanoparticle doping on critical current density and critical temperature of YBa{sub 2}Cu{sub 3}O{sub 7-δ} (YBCO) superconductor. Y211 nanoparticles with different particle sizes ranging from 34 to 455 nm were synthesized by a sol-gel method, then doped into the YBCO superconductor by 0.5, 1, and 2 wt.%. Samples were characterized using X-ray diffraction and scanning electron microscope measurements. The standard four-probe technique was used to measure the critical current density at 77 K. The results showed that in the all-doped samples, critical current density was higher than that of the pure sample. It was found that in the samples containing 1 and 2 wt.% of Y211 nanoparticles, by increasing the size of nanoparticles, the J{sub c} was increased, but in samples containing 0.5 wt.%, the J{sub c} decreased. The maximum critical current density of 64 A/cm {sup 2} was obtained for the samples doped with 2 wt.% of 455 nm Y211 nanoparticles. Also, it was observed that the critical temperature slightly decreased with nanoparticle doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A Review of Medium-Mn, Low-Density Steels for Transportation Applications

Low-density steels constitute a broad and complex alloy space (Fe–Mn–Al–C) suitable for a variety of applications. In particular, there has been growing interest in duplex (ferrite + austenite) or multiphase (+ martensite, carbides) low-density steels as a lightweight, advanced high-strength steel (AHSS) for vehicle applications, spurred by extensive decarbonization efforts. Medium-Mn (med-Mn) (3 to 12 wt pct) steels with 3.5 to 10 wt pct Al additions have decreased densities, presenting an interesting opportunity for high-specific strength, intrusion-resistant, and energy-absorbing sheet components with reduced alloying contents compared to high-Mn grades like austenitic Fe–Mn–Al–C or twinning-induced plasticity steels. Compared to leaner med-Mn steels, the physical metallurgy of med-Mn, low-density steels (MMLS) is complex and distinguished by increased δ-ferrite fractions and austenite stacking fault energies, decreased martensite start temperatures, and modified phase transformation windows. Mechanical properties of MMLS are comparable to 3rd generation AHSS, attributable to the unique, multiphase microstructures, and the array of strengthening mechanisms that can be accessed. Despite this, challenges and unknowns remain with respect to their industrial implementation, and new processing routes may need to be developed. Here, this review aims to highlight the composition effects, processing methods, microstructural evolution, deformation behavior, and application properties geared toward manufacturing and performance, altogether assessing the potential of MMLS for transportation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Fabrication and Characterization of Core–Shell Density-Graded 316L Stainless Steel Porous Structure

In the present work, cylindrical shape 316 L cellular structure with different densities in its core and outer layer (shell) is fabricated by using carbamide as a space holder, via powder metallurgy route and layer-by-layer technique. The arrangement of the created pore is the same as face-centered cubic atomic structure, and different densities are created in two regions by using carbamide particles having two different sizes in the range of 1.7-2 and 2-2.4 mm. The effect of creating a structure with higher porosity (64.5%) in the core and lower porosity (53.8%) in the shell and vice versa and also change in the ratio of the core to the cylinder cross-sectional areas, on the mechanical properties and compaction load bearing of the fabricated foam samples were investigated. In leaching process of the carbamide particles, as an important step of porous structure’s fabrication, it is shown that discontinuous leaching process is more favorable than continuous, by which it would be possible to remove more carbamide particles (around 20%) at the same time. Furthermore, the deformation of the density-graded foam shows the parallel mechanism in the core and shell sections, and the contribution of each part depends on its density and thickness. The energy absorption behavior of the fabricated specimens is evaluated optimally in terms of the energy absorption value associated with the ideal adsorption behavior. The maximum ideal energy absorption efficiency for the samples with more porosity in the shell was approximately equal to 0.91, while for the sample includes the lower amount of porosity in the shell, this value was in the range of 0.85 and 0.89.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reproductive Responses to Increased Shoot Density and Global Change Drivers in a Widespread Clonal Wetland Species, Schoenoplectus americanus

The expansion of many wetland species is a function of both clonal propagation and sexual reproduction. The production of ramets through clonal propagation enables plants to move and occupy space near parent ramets, while seeds produced by sexual reproduction enable species to disperse and colonize open or disturbed sites both near and far from parents. The balance between clonal propagation and sexual reproduction is known to vary with plant density but few studies have focused on reproductive allocation with density changes in response to global climate change. Schoenoplectus americanus is a widespread clonal wetland species in North America and a dominant species in Chesapeake Bay brackish tidal wetlands. Long-term experiments on responses of S. americanus to global change provided the opportunity to compare the two modes of propagation under different treatments. Seed production increased with increasing shoot density, supporting the hypothesis that factors causing increased clonal reproduction (e.g., higher shoot density) stimulate sexual reproduction and dispersal of genets. The increase in allocation to sexual reproduction was mainly the result of an increase in the number of ramets that flowered and not an increase in the number of seeds per reproductive shoot, or the ratio between the number of flowers produced per inflorescence and the number of flowers that developed into seeds. Seed production increased in response to increasing temperatures and decreased or did not change in response to increased CO2 or nitrogen. Results from this comparative study demonstrate that plant responses to global change treatments affect resource allocation and can alter the ability of species to produce seeds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Generative learning of densities on manifolds

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent) spaces in the high-dimensional data (ambient) space. Two approaches for sampling from the latent data density are described. The first is a score-based diffusion model, which is trained to map a standard normal distribution to the latent data distribution using a neural network. The second one involves solving an Itô stochastic differential equation in the latent space. Additional realizations of the data are generated by lifting the samples back to the ambient space using Double Diffusion Maps , a recently introduced technique typically employed in studying dynamical system reduction; here the focus lies in sampling densities rather than system dynamics. The proposed approaches enable sampling high dimensional data densities restricted to low-dimensional, a priori unknown manifolds. The efficacy of the proposed framework is demonstrated through a benchmark problem and a material with multiscale structure.

Double diffusion maps↗
DOE OSTI2026

Comparative analysis of plasticity-based GND density estimation methods in crystal plasticity finite element models

In crystal plasticity finite element (CPFE) simulations, accurately quantifying geometrically necessary dislocations (GNDs) is critical for capturing strain gradients in polycrystals. We compare different methods for quantifying GNDs, all of which originate from the Nye tensor, which is computed as the curl of the plastic deformation gradient. The projection technique directly decomposes the Nye tensor onto individual screw and edge dislocation components to compute GNDs. This approach requires converting a nine-component Nye tensor into densities for a larger number of dislocation systems, a fundamentally underdetermined (non-unique) process, which is resolved using L2 minimization. In contrast, when employing CPFE analysis, one could directly compute dislocation densities on each slip system using shear gradients. Projection and slip gradient methods are compared with respect to their prediction of GNDs with changing grain size, strain, and grain neighborhoods, including multigrain junctions. Although these techniques match analytical GND densities for single slip, single crystal deformation, and are consistent with anticipated overall GND trends, we find that the GND densities from projection techniques are significantly lower than those predicted from CPFE-based slip gradients in polycrystals. A suggested improvement of only using the active dislocation systems in the projection technique almost entirely resolved this mismatch.

Crystal plasticity↗